(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol

C20H33N3O3S — CID 68862832

IUPAC(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCCCCCS(=O)(=O)N1CCN([C@@H]2CN(Cc3ccccc3)C[C@H]2O)CC1
InChIInChI=1S/C20H33N3O3S/c1-2-3-7-14-27(25,26)23-12-10-22(11-13-23)19-16-21(17-20(19)24)15-18-8-5-4-6-9-18/h4-6,8-9,19-20,24H,2-3,7,10-17H2,1H3/t19-,20-/m1/s1
InChIKeyBSAQBKGZTULXOY-WOJBJXKFSA-N
MW395.57 g/mol
LogP1.37
Rot. Bonds8

About (3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol

(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 68862832) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID68862832
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCCCCCS(=O)(=O)N1CCN([C@@H]2CN(Cc3ccccc3)C[C@H]2O)CC1
InChIInChI=1S/C20H33N3O3S/c1-2-3-7-14-27(25,26)23-12-10-22(11-13-23)19-16-21(17-20(19)24)15-18-8-5-4-6-9-18/h4-6,8-9,19-20,24H,2-3,7,10-17H2,1H3/t19-,20-/m1/s1
InChIKeyBSAQBKGZTULXOY-WOJBJXKFSA-N
XLogP1.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol
CID 91176657
2-(4-pentylsulfonylpiperazin-1-yl)cyclohexan-1-ol
CID 75434377
1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
CID 68994874
2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
CID 163832011
1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
1-pentyl-4-(2-phenylethylsulfonyl)piperazine
CID 113075151
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-benzyl-1-methyl-4-undecylsulfonylpiperazin-1-ium
CID 24945173
1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium
CID 24945267
(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 133113566
[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
CID 24783884

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol (CID 68862832) is (3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol is CCCCCS(=O)(=O)N1CCN([C@@H]2CN(Cc3ccccc3)C[C@H]2O)CC1.
What is the InChIKey of (3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is BSAQBKGZTULXOY-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-2-3-7-14-27(25,26)23-12-10-22(11-13-23)19-16-21(17-20(19)24)15-18-8-5-4-6-9-18/h4-6,8-9,19-20,24H,2-3,7,10-17H2,1H3/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol?
(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 395.57 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 68862832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).